methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate

C12H9ClN2O3S — CID 63049738

IUPACmethyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cscn2)c1
InChIInChI=1S/C12H9ClN2O3S/c1-18-12(17)7-2-3-8(13)9(4-7)15-11(16)10-5-19-6-14-10/h2-6H,1H3,(H,15,16)
InChIKeyAEHCGTMFLMORNF-UHFFFAOYSA-N
MW296.74 g/mol
LogP2.84
Rot. Bonds3

About methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate

methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate (PubChem CID 63049738) has the molecular formula C12H9ClN2O3S and a molecular weight of 296.74 g/mol. Its IUPAC name is methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate
PubChem CID63049738
Molecular FormulaC12H9ClN2O3S
Molecular Weight296.74 g/mol
Exact Mass296.00
IUPAC Namemethyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2cscn2)c1
InChIInChI=1S/C12H9ClN2O3S/c1-18-12(17)7-2-3-8(13)9(4-7)15-11(16)10-5-19-6-14-10/h2-6H,1H3,(H,15,16)
InChIKeyAEHCGTMFLMORNF-UHFFFAOYSA-N
XLogP2.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-5-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 55143825
dimethyl 5-(1,3-thiazole-4-carbonylamino)benzene-1,3-dicarboxylate
CID 84554958
methyl 4-chloro-3-(pyrazine-2-carbonylamino)benzoate
CID 18084339
methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109080454
methyl 4-chloro-3-[(4-methyl-1,3-thiazole-2-carbonyl)amino]benzoate
CID 110696223
N-(2-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 62046847
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 63047654
methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109181345
methyl 4-chloro-3-[[4-(prop-2-enylamino)pyridine-2-carbonyl]amino]benzoate
CID 109202416
methyl 4-fluoro-2-(1,3-thiazole-4-carbonylamino)benzoate
CID 63047498
methyl 4-chloro-3-[[4-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109203186
methyl 4-chloro-3-[[6-(2-methylpropylamino)pyrimidine-4-carbonyl]amino]benzoate
CID 109340339

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate?
The IUPAC name of methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate (CID 63049738) is methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate?
The canonical SMILES for methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2cscn2)c1.
What is the InChIKey of methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate?
The InChIKey is AEHCGTMFLMORNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3S/c1-18-12(17)7-2-3-8(13)9(4-7)15-11(16)10-5-19-6-14-10/h2-6H,1H3,(H,15,16).
What are the key properties of methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate?
methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate has a molecular weight of 296.74 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(1,3-thiazole-4-carbonylamino)benzoate is sourced from PubChem (CID 63049738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).